| Title
A single sentence description.
|
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC60_15_cf_e4f_ef v001 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC60_15_cf_e4f_ef at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, b/a, c/a, beta, y2, y3, x4, y4, z4, x5, y5, z5, x6, y6, z6, x7, y7, z7, x8, y8, z8, x9, y9, z9. The initial guess for these parameters is: 11.9381, 0.58022633, 0.88992386, 68.7243, 0.64224576, 0.15998367, 0.58736331, 0.26068516, 0.00102159, 0.62777594, 0.09569984, 0.40375269, 0.72911977, 0.10105419, 0.11269278, 0.6116703, 0.80619913, 0.2522659, 0.54989768, 0.55625788, 0.10542368, 0.62791414, 0.047113149, 0.25549728, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/MCLC/Ca1O3Si1_ICSD_87694/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:028a106cf6f19a85 |
| Species
The supported atomic species.
| Ca, O, Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer generated |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi |
| Published on KIM | 2024 |
| How to Cite |
This Test originally published in [1] is archived in OpenKIM [2-5]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_mC60_15_cf_e4f_ef v001 [Internet]. OpenKIM; 2024. Available from: https://openkim.org/cite/TE_405678794609_001 [3] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002. OpenKIM; 2024. doi:10.25950/2f2c4ad3 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_405678794609_001 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| EquilibriumCrystalStructure_AB3C_mC60_15_cf_e4f_ef_CaOSi__TE_405678794609_001 |
| Citable Link | https://openkim.org/cite/TE_405678794609_001 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_002 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | EquilibriumCrystalStructure_AB3C_mC60_15_cf_e4f_ef_CaOSi__TE_405678794609_000 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 | other | view |
| Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 | other | view |
| EquilibriumCrystalStructure_AB3C_mC60_15_cf_e4f_ef_CaOSi__TE_405678794609_001.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_AB3C_mC60_15_cf_e4f_ef_CaOSi__TE_405678794609_001.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_002 appear below.
| EquilibriumCrystalStructure__TD_457028483760_002.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_002.zip | Zip | Windows archive |